2,3,3,5-Tetramethyl-3H-Indole

CAS: 25981-82-2 | C12H15N

2D Structure

Loading 3D structure...

CAS Registry Number

25981-82-2

SMILES

CC1=Nc2ccc(C)cc2C1(C)C

InChI Key

RQVAPBRSUHSDGP-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	173.26 g/mol	CAS Common Chemistry
	173.25899999999996 g/mol	RDKit
	173.259 g/mol	RDKit
Canonical SMILES	N=1C=2C=CC(=CC2C(C1C)(C)C)C	CAS Common Chemistry
InChI	InChI=1S/C12H15N/c1-8-5-6-11-10(7-8)12(3,4)9(2)13-11/h5-7H,1-4H3	CAS Common Chemistry
InChI Key	InChIKey=RQVAPBRSUHSDGP-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,3,3,5-Tetramethyl-3H-indole	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	12.36 Å²	RDKit
LogP	3.3786200000000024	RDKit
	3.3786	RDKit
Molar Refractivity	56.97400000000003 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.4167	RDKit
	0.42	chempirical lib
Exact Mass	173.12044948 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C12H15N.